N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide

C16H23N5S2 — CID 157307178

IUPACN-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide
SMILESCCC(=S)NN=C(C)C(=NNC(=S)NC)c1ccc(CC)cc1
InChIInChI=1S/C16H23N5S2/c1-5-12-7-9-13(10-8-12)15(20-21-16(23)17-4)11(3)18-19-14(22)6-2/h7-10H,5-6H2,1-4H3,(H,19,22)(H2,17,21,23)
InChIKeyJQGZCGBSYLYMSH-UHFFFAOYSA-N
MW349.53 g/mol
LogP2.75
Rot. Bonds6

About N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide

N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide (PubChem CID 157307178) has the molecular formula C16H23N5S2 and a molecular weight of 349.53 g/mol. Its IUPAC name is N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide.

Molecular Properties

Compound NameN-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide
PubChem CID157307178
Molecular FormulaC16H23N5S2
Molecular Weight349.53 g/mol
Exact Mass349.14
IUPAC NameN-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide
SMILESCCC(=S)NN=C(C)C(=NNC(=S)NC)c1ccc(CC)cc1
InChIInChI=1S/C16H23N5S2/c1-5-12-7-9-13(10-8-12)15(20-21-16(23)17-4)11(3)18-19-14(22)6-2/h7-10H,5-6H2,1-4H3,(H,19,22)(H2,17,21,23)
InChIKeyJQGZCGBSYLYMSH-UHFFFAOYSA-N
XLogP2.75
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 54119052
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 142539455
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea
CID 58238437
2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 160766069
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea
CID 8972850
3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
CID 160778161
[1-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060
1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 153080280

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide?
The IUPAC name of N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide (CID 157307178) is N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide.
What is the SMILES notation for N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide?
The canonical SMILES for N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide is CCC(=S)NN=C(C)C(=NNC(=S)NC)c1ccc(CC)cc1.
What is the InChIKey of N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide?
The InChIKey is JQGZCGBSYLYMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S2/c1-5-12-7-9-13(10-8-12)15(20-21-16(23)17-4)11(3)18-19-14(22)6-2/h7-10H,5-6H2,1-4H3,(H,19,22)(H2,17,21,23).
What are the key properties of N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide?
N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide has a molecular weight of 349.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide is sourced from PubChem (CID 157307178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).